5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide

C9H5ClN4O3S — CID 112524129

IUPAC5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide
SMILESO=C(Nc1cncnc1)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H5ClN4O3S/c10-8-6(14(16)17)1-7(18-8)9(15)13-5-2-11-4-12-3-5/h1-4H,(H,13,15)
InChIKeyBUIIKQIZFRSGDZ-UHFFFAOYSA-N
MW284.68 g/mol
LogP2.35
Rot. Bonds3

About 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide

5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide (PubChem CID 112524129) has the molecular formula C9H5ClN4O3S and a molecular weight of 284.68 g/mol. Its IUPAC name is 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide
PubChem CID112524129
Molecular FormulaC9H5ClN4O3S
Molecular Weight284.68 g/mol
Exact Mass283.98
IUPAC Name5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide
SMILESO=C(Nc1cncnc1)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H5ClN4O3S/c10-8-6(14(16)17)1-7(18-8)9(15)13-5-2-11-4-12-3-5/h1-4H,(H,13,15)
InChIKeyBUIIKQIZFRSGDZ-UHFFFAOYSA-N
XLogP2.35
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(3-chlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476388
5-chloro-N-(2,6-dichlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476546
5-chloro-N-(2-hydroxyphenyl)-4-nitrothiophene-2-carboxamide
CID 84575839
5-chloro-N-(2,4-dichlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476480
5-hydroxy-2-nitro-N-pyrimidin-5-ylbenzamide
CID 107588882
5-chloro-4-nitro-N-(2,3,4-trifluorophenyl)thiophene-2-carboxamide
CID 84576319
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide
CID 84575934
5-chloro-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 112527699
4-amino-3-nitro-N-pyrimidin-5-ylbenzamide
CID 104862717
N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide
CID 112523084
3-hydrazinyl-4-nitro-N-pyrimidin-5-ylbenzamide
CID 107590008
5-chloro-N-(2-methyl-1H-indol-7-yl)-4-nitrothiophene-2-carboxamide
CID 112526748

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide?
The IUPAC name of 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide (CID 112524129) is 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide?
The canonical SMILES for 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide is O=C(Nc1cncnc1)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide?
The InChIKey is BUIIKQIZFRSGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4O3S/c10-8-6(14(16)17)1-7(18-8)9(15)13-5-2-11-4-12-3-5/h1-4H,(H,13,15).
What are the key properties of 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide?
5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide has a molecular weight of 284.68 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide is sourced from PubChem (CID 112524129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).